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Compound Detail

CHEMBL2057884

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Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057884
Phase Preclinical
Structure Type MOL
InChI Key YQCVSJFLBRMUOA-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

438.8
MW (Da)
6.57
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrClN3
MW 438.76
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.93

Activity Summary

EC50 4 meas. best 5.16
IC50 3 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.59 5.59 2560.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4150.0 1
B16-F10
CHEMBL612656
 IC50 5.37 5.37 4290.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 5.16 5.105 7000.0 2
Yellow fever virus
CHEMBL613731
 EC50 4.55 4.46 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2560.0 nM 5.59 Inhibition of CDK2/cyclin E 22819191
MCF7 IC50 = 4150.0 nM 5.38 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 22819191
B16-F10 IC50 = 4290.0 nM 5.37 Antiproliferative activity against mouse B16F10 cells after 48 hrs by MTT assay 22819191
Respiratory syncytial virus EC50 = 7000.0 nM 5.16 Antiviral activity against RSV infected in African green monkey Vero 76 cells af... 25913116
Respiratory syncytial virus EC50 = 9000.0 nM 5.05 Antiviral activity against RSV infected in African green monkey Vero 76 cells af... 25913116
Yellow fever virus EC50 = 28000.0 nM 4.55 Antiviral activity against YFV infected in hamster BHK21 cells assessed as prote... 25913116
Yellow fever virus EC50 = 43000.0 nM 4.37 Antiviral activity against YFV infected in hamster BHK21 cells assessed as prote... 25913116

Literature References

PubMed DOI Target Context # Activities
25913116 10.1016/j.bmcl.2015.04.006 ADMET 6
25913116 10.1016/j.bmcl.2015.04.006 Unchecked 4
25913116 10.1016/j.bmcl.2015.04.006 Bovine viral diarrhea virus 1 2
25913116 10.1016/j.bmcl.2015.04.006 Yellow fever virus 2
25913116 10.1016/j.bmcl.2015.04.006 Respiratory syncytial virus 2
25913116 10.1016/j.bmcl.2015.04.006 MT4 2
25913116 10.1016/j.bmcl.2015.04.006 Human immunodeficiency virus 1 2
25913116 10.1016/j.bmcl.2015.04.006 NON-PROTEIN TARGET 2
25913116 10.1016/j.bmcl.2015.04.006 Coxsackievirus B5 2
25913116 10.1016/j.bmcl.2015.04.006 Enterovirus C 2
25913116 10.1016/j.bmcl.2015.04.006 Vaccinia virus 2
25913116 10.1016/j.bmcl.2015.04.006 Human alphaherpesvirus 1 2
25913116 10.1016/j.bmcl.2015.04.006 Vesicular stomatitis virus 2
22819191 10.1016/j.bmc.2012.06.056 MCF7 1
22819191 10.1016/j.bmc.2012.06.056 B16-F10 1
22819191 10.1016/j.bmc.2012.06.056 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine